Triciribine phosphate

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
Triciribine phosphate
Accession Number
DB14636  (DBSALT002190)
Type
Small Molecule
Groups
Investigational
Description
Not Available
Structure
Thumb
Synonyms
  • Pentaazaacenaphthylene-5' phosphate ester
  • TCN-P
Categories
UNII
5L5GE3DV88
CAS number
61966-08-3
Weight
Average: 400.2838
Monoisotopic: 400.08963344
Chemical Formula
C13H17N6O7P
InChI Key
URLYINUFLXOMHP-HTVVRFAVSA-N
InChI
InChI=1S/C13H17N6O7P/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(21)8(20)6(26-13)3-25-27(22,23)24/h2,4,6,8-9,13,20-21H,3H2,1H3,(H2,14,17)(H2,22,23,24)/t6-,8-,9-,13-/m1/s1
IUPAC Name
{[(2R,3S,4R,5R)-5-{5-amino-7-methyl-2,6,7,9,11-pentaazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,5,8,10-pentaen-2-yl}-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
SMILES
CN1N=C(N)C2=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C3=C2C1=NC=N3

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
ChemSpider
39932
BindingDB
50422306
ChEMBL
CHEMBL462018
HET
TR5
PDB Entries
4fyh / 5km5

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility3.11 mg/mLALOGPS
logP-2ALOGPS
logP-3.8ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)1.23ChemAxon
pKa (Strongest Basic)8.33ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area191 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity101.43 m3·mol-1ChemAxon
Polarizability35.71 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Pentose phosphates
Alternative Parents
Glycosylamines / Monosaccharide phosphates / Pyrrolo[3,4-d]pyridazines / Pyrrolo[2,3-d]pyrimidines / Aminopyridazines / Monoalkyl phosphates / Substituted pyrroles / Pyrimidines and pyrimidine derivatives / Imidolactams / Tetrahydrofurans
show 9 more
Substituents
Pentose phosphate / Pentose-5-phosphate / Glycosyl compound / N-glycosyl compound / Monosaccharide phosphate / Pyrrolo[2,3-d]pyrimidine / Pyrrolopyrimidine / Pyrrolo[3,4-d]pyridazine / Aminopyridazine / Monoalkyl phosphate
show 24 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on September 01, 2018 12:27 / Updated on May 01, 2019 12:02